Sign In Join Free

Products Information

4-methylthiophene-3-carboxylic acid
4-methylthiophene-3-carboxylic acid ID: AN-36765
CAS:78071-30-4
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:s1cc(c(c1)C(=O)O)C	12993673
FORMULA: C6H6O2S
MASS: 142.1756
EXACT MASS: 142.0088504
INTERATOMIC DISTANCES

              S   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    3.0608     0.0000 
   O   3    3.3317     1.7321     0.0000 
   C   4    1.6180     2.6767     2.0886     0.0000 
   C   5    1.6180     1.7320     1.7321     1.0000     0.0000 
   C   6    2.5876     3.1718     1.9907     1.0001     1.7820     0.0000 
   C   7    1.0000     3.3317     3.0608     0.9999     1.6180     1.7821 
   C   8    0.9999     2.0886     2.6767     1.6180     1.0000     2.5876 
   C   9    2.5876     1.0000     1.0001     1.7820     1.0000     2.1756 
   H  10    2.7749     2.7094     1.3811     1.1766     1.5990     0.6200 
   H  11    3.1982     3.5862     2.1727     1.6201     2.3514     0.6200 
   H  12    2.5417     3.6809     2.6053     1.1766     2.1362     0.6200 
   H  13    1.4538     3.9407     3.5404     1.4537     2.2160     1.9763 
   H  14    1.4537     1.9696     2.9538     2.2160     1.4537     3.1610 
   H  15    3.6771     0.6200     1.8397     3.1840     2.2901     3.5567 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6180     0.0000 
   C   9    2.5876     1.7820     0.0000 
   H  10    2.1361     2.5417     1.7132     0.0000 
   H  11    2.3514     3.1982     2.5891     0.8769     0.0000 
   H  12    1.5990     2.7749     2.7019     1.2400     0.8768     0.0000 
   H  13    0.6201     2.2160     3.1609     2.4544     2.4538     1.5986 
   H  14    2.2160     0.6200     1.9763     3.0503     3.7612     3.3835 
   H  15    3.9055     2.7084     1.4158     3.0331     3.9004     4.1073 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    2.7974     0.0000 
   H  15    4.5059     2.5720     0.0000 



ATOMIC CHARGES
   S   1   -0.1039773662
   O   2   -0.4771071970
   O   3   -0.2451029558
   C   4   -0.0294838026
   C   5    0.0687061908
   C   6   -0.0384231999
   C   7   -0.0206227038
   C   8   -0.0100963889
   C   9    0.3375755947
   H  10    0.0277895181
   H  11    0.0277895181
   H  12    0.0277895181
   H  13    0.0696083395
   H  14    0.0701464767
   H  15    0.2954084583


BOND ANGLES
   7    1    8  Car   S2  Car    108.000
   9    2   15   C2   O3   HO    120.001
   5    4    6  Car  Car   C3    125.995
   5    4    7  Car  Car  Car    108.001
   6    4    7   C3  Car  Car    126.004
   4    5    8  Car  Car  Car    107.997
   4    5    9  Car  Car   C2    126.001
   8    5    9  Car  Car   C2    126.001
   4    6   10  Car   C3   HC     90.001
   4    6   11  Car   C3   HC    179.974
   4    6   12  Car   C3   HC     89.996
  10    6   11   HC   C3   HC     90.012
  10    6   12   HC   C3   HC    179.974
  11    6   12   HC   C3   HC     89.991
   1    7    4   S2  Car  Car    108.000
   1    7   13   S2  Car   HC    126.005
   4    7   13  Car  Car   HC    125.995
   1    8    5   S2  Car  Car    108.001
   1    8   14   S2  Car   HC    126.000
   5    8   14  Car  Car   HC    125.999
   2    9    3   O3   C2   O2    120.001
   2    9    5   O3   C2  Car    120.001
   3    9    5   O2   C2  Car    119.998


TORSION ANGLES
   8    1    7    4      0.026
   8    1    7   13    179.974
   7    1    8    5      0.026
   7    1    8   14    179.974
  15    2    9    3      0.026
  15    2    9    5    179.974
   6    4    5    8    179.974
   6    4    5    9      0.026
   7    4    5    8      0.026
   7    4    5    9    179.974
   5    4    6   10      0.026
   5    4    6   11    179.974
   5    4    6   12    179.974
   7    4    6   10    179.974
   7    4    6   11      0.026
   7    4    6   12      0.026
   5    4    7    1      0.026
   5    4    7   13    179.974
   6    4    7    1    179.974
   6    4    7   13      0.026
   4    5    8    1      0.026
   4    5    8   14    179.974
   9    5    8    1    179.974
   9    5    8   14      0.026
   4    5    9    2    179.974
   4    5    9    3      0.026
   8    5    9    2      0.026
   8    5    9    3    179.974